FMO DATABASE

FMODB ID: 9G872

Calculation Name: 2WFI-A-Xray336

Preferred Name: Peptidyl-prolyl cis-trans isomerase G

Target Type: SINGLE PROTEIN

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 2WFI

Chain ID: A

ChEMBL ID: CHEMBL3707467

UniProt ID: Q13427

Base Structure: X-ray

Registration Date: 2022-08-23

Reference: M. Fujii, C.Watanabe, K. Fukuzawa, S. Tanaka, Fragment molecular orbital calculations containing Mg2+ ions: PPlase domain of Cyclophilin G,To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water molecules with greater than the maximum protein temperature factor
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	590
LigandCharge	MG=2,OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3363306.218667
FMO2-HF: Nuclear repulsion	3261965.387748
FMO2-HF: Total energy	-101340.830918
FMO2-MP2: Total energy	-101620.526762

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-33.734	-34.099	27.16	-13.376	-13.42	0.011

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.040

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	PRO	0	-0.018	0.001	2.800	5.715	7.643	2.553	-1.211	-3.270	-0.002
4	A	9	ARG	1	0.914	0.940	3.253	-13.795	-12.442	0.030	-0.656	-0.726	0.005
22	A	27	GLU	-1	-0.770	-0.849	3.996	-0.146	0.220	-0.001	-0.109	-0.257	-0.001
175	A	2001	HOH	0	-0.037	-0.036	2.330	-1.087	-0.064	2.744	-1.831	-1.936	0.001
176	A	2002	HOH	0	-0.016	-0.026	2.349	-4.460	-4.238	2.341	-1.045	-1.518	-0.014
177	A	2003	HOH	0	-0.011	-0.009	1.680	-10.432	-17.759	15.782	-5.759	-2.697	0.047
178	A	2004	HOH	0	0.031	0.015	3.113	0.861	1.101	0.010	-0.060	-0.189	0.000
179	A	2005	HOH	0	-0.013	-0.013	2.202	-3.794	-3.826	3.180	-1.532	-1.616	-0.013
180	A	2006	HOH	0	0.035	0.022	2.695	-2.923	-1.855	0.508	-0.802	-0.775	-0.010
182	A	2008	HOH	0	0.017	0.016	4.872	-0.670	-0.637	-0.001	-0.002	-0.030	0.000
187	A	2013	HOH	0	0.005	0.002	5.075	0.271	0.288	-0.001	0.000	-0.016	0.000
252	A	2081	HOH	0	-0.020	-0.022	3.319	-2.051	-1.488	0.015	-0.323	-0.255	-0.002
263	A	2092	HOH	0	0.052	0.039	3.782	-0.372	-0.268	0.000	-0.037	-0.068	0.000
590	A	2432	HOH	0	0.011	0.005	4.453	1.220	1.297	0.000	-0.009	-0.067	0.000
5	A	10	CYS	0	-0.051	-0.013	6.118	-0.818	-0.818	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.019	-0.002	9.871	0.096	0.096	0.000	0.000	0.000	0.000
7	A	12	PHE	0	-0.001	-0.005	12.753	-0.168	-0.168	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.732	-0.817	16.473	0.915	0.915	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.002	-0.001	19.039	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.024	0.020	21.920	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.021	0.008	25.639	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.020	0.013	28.370	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.050	0.044	29.586	0.004	0.004	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.020	0.044	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.033	-0.004	24.515	0.011	0.011	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.023	0.028	23.643	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.036	0.013	20.688	0.002	0.002	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.787	0.869	13.328	-1.224	-1.224	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.032	-0.010	14.435	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.005	0.009	8.710	0.072	0.072	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.008	-0.004	10.126	-0.259	-0.259	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.014	-0.023	6.775	-0.801	-0.801	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.008	-0.004	6.889	-0.248	-0.248	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.058	-0.007	5.573	-0.151	-0.151	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.784	-0.844	6.873	-0.688	-0.688	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.021	0.035	8.499	0.034	0.034	0.000	0.000	0.000	0.000
28	A	33	CYS	0	-0.029	0.005	11.614	0.023	0.023	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.061	0.049	9.969	0.056	0.056	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.905	0.963	11.357	0.093	0.093	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.001	-0.022	14.585	0.053	0.053	0.000	0.000	0.000	0.000
32	A	37	CYS	0	-0.045	0.003	10.396	0.102	0.102	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.657	-0.753	11.164	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.011	-0.024	12.721	0.052	0.052	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.032	0.014	12.653	0.035	0.035	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.790	0.854	9.375	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.028	0.001	12.786	0.033	0.033	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.024	0.022	15.632	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.023	0.001	13.835	0.042	0.042	0.000	0.000	0.000	0.000
40	A	45	THR	0	0.001	-0.019	13.244	0.005	0.005	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.046	0.060	16.169	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.684	-0.761	14.534	0.095	0.095	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.811	0.910	16.557	0.014	0.014	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.053	0.059	20.884	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.019	0.019	24.079	0.028	0.028	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.012	0.014	26.345	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.789	0.888	24.946	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.052	-0.003	29.262	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.008	-0.005	28.839	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.095	-0.053	30.882	0.006	0.006	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.888	0.980	29.120	-0.134	-0.134	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.001	0.023	25.467	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.023	0.008	21.798	0.015	0.015	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.005	0.018	19.294	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.001	-0.014	16.881	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.893	0.968	21.038	-0.358	-0.358	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.009	0.017	22.289	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	63	OCS	-1	-0.857	-0.879	23.069	0.247	0.247	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.004	0.010	24.634	0.026	0.026	0.000	0.000	0.000	0.000
60	A	65	PHE	0	0.021	-0.004	19.595	0.006	0.006	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.009	0.028	25.537	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.893	0.959	27.523	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.013	0.002	26.720	0.021	0.021	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.009	0.014	27.862	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.841	0.944	28.108	-0.194	-0.194	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.742	-0.795	27.588	0.137	0.137	0.000	0.000	0.000	0.000
67	A	72	PHE	0	-0.036	-0.007	26.346	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	73	MET	0	-0.014	-0.001	23.221	0.016	0.016	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.001	0.021	21.812	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.039	0.015	22.426	0.019	0.019	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.021	0.010	22.919	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.018	0.015	22.498	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.753	-0.848	23.203	0.147	0.147	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.060	0.016	24.000	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.052	-0.016	26.863	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.852	-0.881	30.175	0.097	0.097	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.003	0.036	29.395	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	ASN	0	0.010	-0.007	30.467	0.006	0.006	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.020	-0.001	29.456	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.839	0.932	30.531	-0.110	-0.110	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.030	0.044	30.612	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.031	0.022	26.758	0.008	0.008	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.703	-0.813	25.621	0.056	0.056	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.015	0.004	21.164	0.018	0.018	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.033	0.010	16.783	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.073	-0.039	15.935	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.002	0.048	22.311	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.026	-0.004	25.959	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.010	-0.001	25.112	0.010	0.010	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.004	0.019	18.385	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.730	-0.771	22.527	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.750	-0.819	21.148	0.036	0.036	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.744	-0.823	15.055	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.002	-0.005	16.744	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.025	-0.014	18.882	0.023	0.023	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.024	0.035	16.465	0.006	0.006	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.015	0.016	13.377	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.916	0.966	16.647	0.049	0.049	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.009	-0.005	18.099	0.039	0.039	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.034	0.035	18.433	0.025	0.025	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.921	0.970	15.435	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.688	-0.741	18.795	0.216	0.216	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.023	-0.020	15.790	0.009	0.009	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.029	0.000	14.012	0.078	0.078	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.011	0.009	12.910	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.019	-0.017	15.360	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.018	0.051	18.077	0.051	0.051	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.016	0.003	20.438	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.028	0.017	23.944	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.950	0.975	26.649	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.029	0.034	29.203	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.860	0.933	28.334	0.016	0.016	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.754	-0.826	25.530	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.002	-0.011	26.451	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	ASN	0	0.000	0.022	21.656	0.035	0.035	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.041	0.009	23.793	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	122	SER	0	0.026	0.005	21.506	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.054	-0.021	21.362	0.050	0.050	0.000	0.000	0.000	0.000
119	A	124	PHE	0	0.019	0.016	18.591	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.017	-0.022	19.945	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.014	0.015	17.188	0.024	0.024	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.058	-0.024	18.934	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.025	-0.029	20.066	0.034	0.034	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.858	0.947	22.548	-0.195	-0.195	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.062	-0.006	22.399	0.006	0.006	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.009	0.024	23.060	0.006	0.006	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.052	0.029	24.225	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	HIS	0	0.014	0.034	25.244	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.012	0.013	23.822	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.715	-0.819	22.256	0.038	0.038	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.004	0.007	23.524	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	HIS	0	-0.020	0.015	25.112	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	HIS	0	0.005	0.038	22.099	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.016	0.010	17.333	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.012	0.008	14.524	0.041	0.041	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.003	-0.021	12.804	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.099	0.040	10.305	0.025	0.025	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.033	0.008	9.932	-0.181	-0.181	0.000	0.000	0.000	0.000
139	A	144	VAL	0	0.000	0.014	10.306	0.280	0.280	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.017	0.002	6.780	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.008	0.011	10.652	-0.159	-0.159	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.035	0.021	13.451	0.039	0.039	0.000	0.000	0.000	0.000
143	A	148	GLN	0	0.042	0.034	14.090	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.721	-0.844	18.253	0.589	0.589	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.026	0.034	19.472	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.003	0.007	18.008	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.731	0.850	21.178	-0.338	-0.338	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.756	-0.817	24.037	0.307	0.307	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.020	0.013	21.786	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.688	-0.795	24.826	0.218	0.218	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.026	0.020	26.633	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.039	0.009	28.651	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.909	0.985	31.174	-0.152	-0.152	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.014	0.018	32.026	0.008	0.008	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.706	-0.806	34.950	0.136	0.136	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.038	0.019	37.219	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.016	0.013	35.830	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.013	0.002	32.177	0.005	0.005	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.836	0.938	31.764	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.034	-0.010	29.006	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.067	0.033	32.356	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.007	0.015	31.498	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.707	-0.779	29.231	0.255	0.255	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.012	0.002	24.599	0.015	0.015	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.837	0.908	25.561	-0.306	-0.306	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.011	-0.003	19.489	0.035	0.035	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.021	-0.007	22.185	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.017	0.008	19.116	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	174	CYS	0	-0.072	-0.023	16.288	0.016	0.016	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.057	0.049	14.151	-0.130	-0.130	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.704	-0.783	7.464	1.087	1.087	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.038	0.018	7.192	-0.505	-0.505	0.000	0.000	0.000	0.000
173	A	1001	merge:A:MG	2	1.573	1.723	22.625	0.089	0.089	0.000	0.000	0.000	0.000
174	A	1002	merge:A:MG	2	1.567	1.672	28.027	-0.151	-0.151	0.000	0.000	0.000	0.000
181	A	2007	HOH	0	0.003	0.001	6.433	-0.218	-0.218	0.000	0.000	0.000	0.000
183	A	2009	HOH	0	0.011	0.010	12.603	0.127	0.127	0.000	0.000	0.000	0.000
184	A	2010	HOH	0	0.029	0.019	19.471	0.019	0.019	0.000	0.000	0.000	0.000
185	A	2011	HOH	0	-0.051	-0.039	22.256	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	2012	HOH	0	0.015	0.006	10.115	0.060	0.060	0.000	0.000	0.000	0.000
188	A	2014	HOH	0	0.030	0.016	8.526	0.425	0.425	0.000	0.000	0.000	0.000
189	A	2015	HOH	0	-0.004	0.004	27.304	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	2016	HOH	0	0.003	-0.001	24.995	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	2017	HOH	0	-0.025	-0.021	20.589	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	2018	HOH	0	0.019	0.012	22.373	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	2019	HOH	0	-0.027	-0.023	32.882	0.003	0.003	0.000	0.000	0.000	0.000
194	A	2020	HOH	0	-0.004	-0.008	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2021	HOH	0	0.028	0.012	14.049	0.085	0.085	0.000	0.000	0.000	0.000
196	A	2022	HOH	0	-0.028	-0.015	17.943	0.033	0.033	0.000	0.000	0.000	0.000
197	A	2023	HOH	0	0.025	0.023	15.985	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	2024	HOH	0	-0.007	-0.012	19.342	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	2025	HOH	0	-0.013	0.003	19.971	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	2027	HOH	0	0.024	0.018	28.746	0.004	0.004	0.000	0.000	0.000	0.000
201	A	2029	HOH	0	-0.013	-0.015	34.191	0.004	0.004	0.000	0.000	0.000	0.000
202	A	2030	HOH	0	-0.011	-0.012	31.476	0.000	0.000	0.000	0.000	0.000	0.000
203	A	2031	HOH	0	0.003	0.003	30.050	0.001	0.001	0.000	0.000	0.000	0.000
204	A	2032	HOH	0	-0.025	-0.032	18.969	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	2033	HOH	0	-0.028	-0.025	5.930	0.095	0.095	0.000	0.000	0.000	0.000
206	A	2034	HOH	0	-0.043	-0.037	7.555	0.040	0.040	0.000	0.000	0.000	0.000
207	A	2035	HOH	0	-0.028	-0.027	30.854	0.002	0.002	0.000	0.000	0.000	0.000
208	A	2036	HOH	0	0.004	-0.011	21.245	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	2037	HOH	0	0.015	0.015	8.221	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	2038	HOH	0	0.016	0.020	36.419	0.000	0.000	0.000	0.000	0.000	0.000
211	A	2039	HOH	0	-0.009	-0.016	34.021	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	2040	HOH	0	-0.022	-0.019	29.404	0.003	0.003	0.000	0.000	0.000	0.000
213	A	2041	HOH	0	0.033	0.021	28.955	0.004	0.004	0.000	0.000	0.000	0.000
214	A	2042	HOH	0	-0.016	-0.017	33.090	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2043	HOH	0	-0.071	-0.060	30.984	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	2044	HOH	0	0.031	0.017	16.225	0.029	0.029	0.000	0.000	0.000	0.000
217	A	2045	HOH	0	-0.041	-0.036	21.898	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	2046	HOH	0	0.009	0.008	20.184	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	2047	HOH	0	-0.014	-0.009	25.648	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	2048	HOH	0	-0.007	-0.005	21.925	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	2049	HOH	0	-0.036	-0.023	22.315	0.010	0.010	0.000	0.000	0.000	0.000
222	A	2050	HOH	0	0.027	0.009	23.982	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	2051	HOH	0	-0.044	-0.033	30.637	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	2052	HOH	0	-0.041	-0.040	29.333	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	2053	HOH	0	0.019	0.008	29.765	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	2054	HOH	0	0.030	0.020	32.329	0.004	0.004	0.000	0.000	0.000	0.000
227	A	2055	HOH	0	0.031	0.025	23.064	0.006	0.006	0.000	0.000	0.000	0.000
228	A	2056	HOH	0	0.020	0.012	28.580	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	2057	HOH	0	-0.016	-0.021	27.226	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	2058	HOH	0	-0.002	-0.008	25.456	0.006	0.006	0.000	0.000	0.000	0.000
231	A	2059	HOH	0	-0.011	-0.011	36.903	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	2060	HOH	0	0.002	0.002	35.638	0.001	0.001	0.000	0.000	0.000	0.000
233	A	2061	HOH	0	0.018	0.022	36.218	0.003	0.003	0.000	0.000	0.000	0.000
234	A	2062	HOH	0	-0.006	-0.007	26.915	0.010	0.010	0.000	0.000	0.000	0.000
235	A	2063	HOH	0	-0.018	0.000	21.205	0.000	0.000	0.000	0.000	0.000	0.000
236	A	2064	HOH	0	0.025	0.022	36.158	0.004	0.004	0.000	0.000	0.000	0.000
237	A	2065	HOH	0	-0.010	-0.016	32.939	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	2066	HOH	0	-0.014	-0.001	33.034	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	2067	HOH	0	0.030	0.030	33.768	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	2068	HOH	0	-0.016	-0.012	22.844	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	2069	HOH	0	0.020	0.006	18.420	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	2070	HOH	0	0.012	0.007	17.951	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	2071	HOH	0	-0.022	-0.016	11.616	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	2072	HOH	0	0.012	0.001	16.567	0.058	0.058	0.000	0.000	0.000	0.000
245	A	2073	HOH	0	0.009	0.014	13.077	0.023	0.023	0.000	0.000	0.000	0.000
246	A	2074	HOH	0	0.016	0.013	25.596	0.009	0.009	0.000	0.000	0.000	0.000
247	A	2076	HOH	0	0.018	0.013	29.939	0.001	0.001	0.000	0.000	0.000	0.000
248	A	2077	HOH	0	0.003	-0.011	29.314	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	2078	HOH	0	-0.025	-0.021	26.060	0.004	0.004	0.000	0.000	0.000	0.000
250	A	2079	HOH	0	0.032	0.024	34.705	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2080	HOH	0	0.016	-0.001	26.185	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	2082	HOH	0	0.002	0.010	34.524	0.002	0.002	0.000	0.000	0.000	0.000
254	A	2083	HOH	0	0.010	0.004	33.890	0.001	0.001	0.000	0.000	0.000	0.000
255	A	2084	HOH	0	0.014	0.013	32.770	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	2085	HOH	0	-0.018	-0.020	30.205	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	2086	HOH	0	0.002	0.001	32.537	0.003	0.003	0.000	0.000	0.000	0.000
258	A	2087	HOH	0	0.010	0.001	31.265	0.002	0.002	0.000	0.000	0.000	0.000
259	A	2088	HOH	0	-0.043	-0.025	28.669	0.001	0.001	0.000	0.000	0.000	0.000
260	A	2089	HOH	0	0.006	0.006	34.367	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2090	HOH	0	0.004	-0.001	25.603	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	2091	HOH	0	-0.001	0.000	30.344	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2093	HOH	0	0.006	-0.008	8.439	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	2094	HOH	0	-0.004	-0.003	30.148	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	2095	HOH	0	-0.021	-0.023	10.350	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	2096	HOH	0	-0.015	-0.011	12.872	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	2097	HOH	0	0.000	0.002	10.511	0.004	0.004	0.000	0.000	0.000	0.000
269	A	2098	HOH	0	-0.003	-0.019	12.311	0.011	0.011	0.000	0.000	0.000	0.000
270	A	2099	HOH	0	0.003	0.006	14.797	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	2100	HOH	0	0.001	-0.004	35.864	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2101	HOH	0	-0.020	-0.018	8.916	0.019	0.019	0.000	0.000	0.000	0.000
273	A	2102	HOH	0	0.010	0.004	19.966	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	2103	HOH	0	0.060	0.039	22.192	0.000	0.000	0.000	0.000	0.000	0.000
275	A	2104	HOH	0	-0.017	-0.020	21.606	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	2105	HOH	0	-0.039	-0.037	22.235	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	2106	HOH	0	-0.073	-0.059	21.604	0.007	0.007	0.000	0.000	0.000	0.000
278	A	2107	HOH	0	0.016	0.001	18.572	0.001	0.001	0.000	0.000	0.000	0.000
279	A	2108	HOH	0	-0.021	-0.029	16.712	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	2109	HOH	0	-0.006	-0.016	25.236	0.002	0.002	0.000	0.000	0.000	0.000
281	A	2110	HOH	0	0.012	0.018	28.232	0.000	0.000	0.000	0.000	0.000	0.000
282	A	2111	HOH	0	0.029	0.017	18.977	0.009	0.009	0.000	0.000	0.000	0.000
283	A	2112	HOH	0	-0.009	-0.020	14.277	0.020	0.020	0.000	0.000	0.000	0.000
284	A	2113	HOH	0	0.007	0.002	8.538	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	2114	HOH	0	-0.051	-0.045	10.611	0.002	0.002	0.000	0.000	0.000	0.000
286	A	2115	HOH	0	-0.032	-0.043	9.217	0.051	0.051	0.000	0.000	0.000	0.000
287	A	2116	HOH	0	-0.026	-0.015	9.940	0.023	0.023	0.000	0.000	0.000	0.000
288	A	2117	HOH	0	-0.029	-0.023	14.809	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	2119	HOH	0	-0.010	-0.016	23.499	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	2120	HOH	0	0.021	0.025	24.752	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	2121	HOH	0	0.005	-0.005	24.233	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	2122	HOH	0	0.016	0.003	25.493	0.001	0.001	0.000	0.000	0.000	0.000
293	A	2123	HOH	0	0.021	0.011	26.382	0.002	0.002	0.000	0.000	0.000	0.000
294	A	2124	HOH	0	-0.010	-0.002	10.085	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	2126	HOH	0	-0.035	-0.030	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	2127	HOH	0	-0.009	-0.003	29.600	0.003	0.003	0.000	0.000	0.000	0.000
297	A	2128	HOH	0	-0.015	-0.010	33.143	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2129	HOH	0	-0.011	-0.010	16.140	0.055	0.055	0.000	0.000	0.000	0.000
299	A	2130	HOH	0	0.018	0.006	18.722	0.033	0.033	0.000	0.000	0.000	0.000
300	A	2131	HOH	0	-0.047	-0.039	17.939	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	2132	HOH	0	-0.008	-0.008	21.766	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	2133	HOH	0	-0.020	-0.018	22.335	0.010	0.010	0.000	0.000	0.000	0.000
303	A	2134	HOH	0	-0.017	-0.020	21.878	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	2135	HOH	0	-0.003	-0.007	14.995	0.019	0.019	0.000	0.000	0.000	0.000
305	A	2136	HOH	0	0.012	-0.005	15.254	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2137	HOH	0	-0.049	-0.041	13.887	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	2138	HOH	0	-0.022	-0.011	12.477	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	2139	HOH	0	-0.006	-0.011	20.414	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	2140	HOH	0	0.008	-0.006	27.330	0.004	0.004	0.000	0.000	0.000	0.000
310	A	2141	HOH	0	-0.030	-0.014	19.991	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	2142	HOH	0	-0.012	-0.013	17.515	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	2143	HOH	0	-0.003	-0.010	22.400	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	2144	HOH	0	0.013	0.000	19.442	0.005	0.005	0.000	0.000	0.000	0.000
314	A	2145	HOH	0	-0.007	-0.006	22.450	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	2146	HOH	0	-0.025	-0.021	28.549	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	2147	HOH	0	-0.001	-0.001	29.966	0.003	0.003	0.000	0.000	0.000	0.000
317	A	2148	HOH	0	-0.002	-0.009	30.733	0.003	0.003	0.000	0.000	0.000	0.000
318	A	2149	HOH	0	-0.008	-0.026	28.027	0.008	0.008	0.000	0.000	0.000	0.000
319	A	2150	HOH	0	-0.007	-0.008	26.412	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	2151	HOH	0	0.005	0.002	27.815	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	2152	HOH	0	-0.015	-0.010	24.175	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	2153	HOH	0	0.007	0.010	25.829	0.006	0.006	0.000	0.000	0.000	0.000
323	A	2154	HOH	0	0.003	-0.001	29.905	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	2155	HOH	0	0.027	0.027	32.945	0.003	0.003	0.000	0.000	0.000	0.000
325	A	2156	HOH	0	-0.009	-0.019	28.638	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2157	HOH	0	0.010	0.007	23.013	0.003	0.003	0.000	0.000	0.000	0.000
327	A	2158	HOH	0	0.005	-0.006	28.119	0.005	0.005	0.000	0.000	0.000	0.000
328	A	2159	HOH	0	-0.021	-0.018	33.422	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	2160	HOH	0	0.001	-0.008	29.738	0.003	0.003	0.000	0.000	0.000	0.000
330	A	2161	HOH	0	0.004	0.000	27.618	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	2162	HOH	0	0.011	0.003	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2163	HOH	0	0.003	0.005	27.196	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	2164	HOH	0	0.000	-0.018	24.835	0.006	0.006	0.000	0.000	0.000	0.000
334	A	2165	HOH	0	0.009	0.004	30.746	0.003	0.003	0.000	0.000	0.000	0.000
335	A	2166	HOH	0	-0.002	0.000	32.857	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	2167	HOH	0	-0.013	-0.015	34.649	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	2168	HOH	0	-0.023	-0.016	34.653	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	2169	HOH	0	-0.019	-0.013	32.774	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	2170	HOH	0	-0.007	-0.011	31.564	0.004	0.004	0.000	0.000	0.000	0.000
340	A	2171	HOH	0	-0.034	-0.031	34.607	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	2172	HOH	0	0.015	0.014	34.663	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2173	HOH	0	-0.008	-0.020	7.973	0.263	0.263	0.000	0.000	0.000	0.000
343	A	2174	HOH	0	0.015	0.013	10.347	0.137	0.137	0.000	0.000	0.000	0.000
344	A	2175	HOH	0	-0.001	0.003	18.365	0.008	0.008	0.000	0.000	0.000	0.000
345	A	2177	HOH	0	0.003	0.006	34.998	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	2178	HOH	0	0.007	-0.003	24.436	0.011	0.011	0.000	0.000	0.000	0.000
347	A	2179	HOH	0	-0.012	-0.005	25.614	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	2180	HOH	0	-0.030	-0.025	22.465	0.014	0.014	0.000	0.000	0.000	0.000
349	A	2181	HOH	0	0.009	0.013	23.164	0.004	0.004	0.000	0.000	0.000	0.000
350	A	2182	HOH	0	-0.025	-0.024	30.525	0.006	0.006	0.000	0.000	0.000	0.000
351	A	2183	HOH	0	-0.012	-0.017	33.621	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2184	HOH	0	-0.024	-0.022	30.074	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2185	HOH	0	-0.017	-0.013	28.840	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	2186	HOH	0	0.024	0.004	31.214	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	2187	HOH	0	0.015	0.009	31.626	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	2188	HOH	0	-0.024	-0.032	33.496	0.004	0.004	0.000	0.000	0.000	0.000
357	A	2189	HOH	0	-0.014	-0.007	32.668	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	2190	HOH	0	-0.014	-0.015	33.345	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	2191	HOH	0	-0.016	-0.008	34.552	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	2192	HOH	0	-0.032	-0.033	32.215	0.003	0.003	0.000	0.000	0.000	0.000
361	A	2193	HOH	0	-0.043	-0.036	35.919	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	2194	HOH	0	-0.009	0.006	25.993	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	2195	HOH	0	0.022	0.018	40.394	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2196	HOH	0	-0.006	-0.003	25.903	0.009	0.009	0.000	0.000	0.000	0.000
365	A	2197	HOH	0	-0.036	-0.047	18.754	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	2198	HOH	0	0.003	-0.017	23.865	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	2199	HOH	0	0.010	0.009	17.849	-0.026	-0.026	0.000	0.000	0.000	0.000
368	A	2200	HOH	0	-0.019	-0.013	24.065	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	2201	HOH	0	-0.028	-0.019	35.552	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	2202	HOH	0	0.011	0.004	29.539	0.006	0.006	0.000	0.000	0.000	0.000
371	A	2203	HOH	0	0.009	0.000	24.965	0.014	0.014	0.000	0.000	0.000	0.000
372	A	2204	HOH	0	-0.007	-0.003	25.158	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2205	HOH	0	0.004	0.003	26.864	0.004	0.004	0.000	0.000	0.000	0.000
374	A	2206	HOH	0	0.010	0.003	26.162	0.009	0.009	0.000	0.000	0.000	0.000
375	A	2207	HOH	0	-0.007	-0.004	28.477	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	2208	HOH	0	-0.025	-0.021	28.307	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2209	HOH	0	-0.015	-0.017	14.565	-0.053	-0.053	0.000	0.000	0.000	0.000
378	A	2210	HOH	0	-0.007	-0.002	8.727	-0.128	-0.128	0.000	0.000	0.000	0.000
379	A	2211	HOH	0	-0.003	0.007	12.127	0.016	0.016	0.000	0.000	0.000	0.000
380	A	2212	HOH	0	-0.017	-0.013	11.245	-0.072	-0.072	0.000	0.000	0.000	0.000
381	A	2213	HOH	0	0.015	-0.012	27.174	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	2214	HOH	0	-0.017	-0.019	24.372	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	2215	HOH	0	-0.003	-0.017	26.497	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	2216	HOH	0	0.021	0.016	11.693	0.109	0.109	0.000	0.000	0.000	0.000
385	A	2217	HOH	0	-0.002	-0.022	26.201	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	2218	HOH	0	-0.004	-0.009	31.803	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	2219	HOH	0	-0.027	-0.026	29.791	0.006	0.006	0.000	0.000	0.000	0.000
388	A	2220	HOH	0	0.018	0.012	24.040	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	2222	HOH	0	-0.017	-0.017	28.148	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	2223	HOH	0	0.005	0.001	35.234	0.004	0.004	0.000	0.000	0.000	0.000
391	A	2224	HOH	0	0.005	-0.019	32.270	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	2225	HOH	0	0.002	-0.003	33.129	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	2226	HOH	0	-0.019	-0.018	31.942	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	2227	HOH	0	-0.006	-0.011	31.793	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	2228	HOH	0	-0.013	-0.020	26.748	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	2229	HOH	0	0.001	-0.015	31.424	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	2230	HOH	0	-0.036	-0.020	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	2231	HOH	0	-0.043	-0.039	32.421	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2232	HOH	0	0.024	0.005	28.201	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	2233	HOH	0	-0.018	-0.018	31.586	0.001	0.001	0.000	0.000	0.000	0.000
401	A	2234	HOH	0	-0.010	-0.024	29.913	0.003	0.003	0.000	0.000	0.000	0.000
402	A	2235	HOH	0	-0.022	-0.036	27.047	0.002	0.002	0.000	0.000	0.000	0.000
403	A	2236	HOH	0	0.029	0.018	31.664	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2237	HOH	0	0.039	0.020	23.649	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2238	HOH	0	-0.019	-0.019	29.019	0.006	0.006	0.000	0.000	0.000	0.000
406	A	2239	HOH	0	0.041	0.023	27.904	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	2240	HOH	0	0.033	0.026	24.614	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	2241	HOH	0	0.016	0.003	28.310	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	2242	HOH	0	0.002	-0.004	33.129	0.002	0.002	0.000	0.000	0.000	0.000
410	A	2243	HOH	0	-0.033	-0.020	35.715	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	2244	HOH	0	-0.047	-0.036	34.190	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	2245	HOH	0	-0.039	-0.030	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2246	HOH	0	-0.019	-0.019	32.080	0.002	0.002	0.000	0.000	0.000	0.000
414	A	2247	HOH	0	0.014	-0.002	34.592	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	2248	HOH	0	0.006	-0.002	30.376	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	2249	HOH	0	-0.046	-0.050	32.644	0.006	0.006	0.000	0.000	0.000	0.000
417	A	2250	HOH	0	-0.014	-0.009	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2251	HOH	0	-0.033	-0.025	32.195	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2252	HOH	0	0.019	0.009	34.949	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	2253	HOH	0	-0.005	-0.003	36.524	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	2254	HOH	0	0.036	0.021	41.944	0.002	0.002	0.000	0.000	0.000	0.000
422	A	2255	HOH	0	-0.034	-0.039	31.032	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	2256	HOH	0	-0.042	-0.033	33.368	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	2257	HOH	0	-0.001	-0.006	26.073	0.007	0.007	0.000	0.000	0.000	0.000
425	A	2258	HOH	0	0.010	-0.012	30.164	0.001	0.001	0.000	0.000	0.000	0.000
426	A	2259	HOH	0	0.001	0.002	28.998	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	2260	HOH	0	-0.006	-0.013	24.812	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2261	HOH	0	0.044	0.030	18.347	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	2262	HOH	0	0.025	0.011	20.746	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	2263	HOH	0	0.004	-0.007	23.163	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	2264	HOH	0	-0.018	-0.028	24.381	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	2265	HOH	0	-0.029	-0.034	26.011	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	2266	HOH	0	-0.006	-0.018	24.819	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	2267	HOH	0	-0.039	-0.040	27.451	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	2269	HOH	0	0.001	-0.007	19.521	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	2270	HOH	0	0.019	0.016	24.453	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	2271	HOH	0	0.027	0.006	22.169	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	2272	HOH	0	0.018	0.019	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	2273	HOH	0	-0.006	-0.009	25.593	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	2274	HOH	0	-0.016	-0.013	25.943	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	2275	HOH	0	0.022	0.014	21.839	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	2276	HOH	0	-0.025	-0.024	25.062	0.004	0.004	0.000	0.000	0.000	0.000
443	A	2277	HOH	0	-0.013	-0.021	26.021	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	2279	HOH	0	-0.058	-0.051	15.320	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	2280	HOH	0	-0.036	-0.042	16.769	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	2281	HOH	0	0.001	0.006	19.263	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	2282	HOH	0	0.000	0.012	14.884	0.013	0.013	0.000	0.000	0.000	0.000
448	A	2283	HOH	0	-0.027	-0.024	20.972	0.000	0.000	0.000	0.000	0.000	0.000
449	A	2284	HOH	0	0.021	0.018	21.285	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	2285	HOH	0	0.010	-0.009	15.888	-0.017	-0.017	0.000	0.000	0.000	0.000
451	A	2286	HOH	0	-0.019	-0.009	18.419	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	2287	HOH	0	-0.014	-0.025	18.242	0.008	0.008	0.000	0.000	0.000	0.000
453	A	2288	HOH	0	0.038	0.024	23.991	0.004	0.004	0.000	0.000	0.000	0.000
454	A	2289	HOH	0	-0.006	-0.009	16.260	0.004	0.004	0.000	0.000	0.000	0.000
455	A	2290	HOH	0	-0.013	-0.018	16.389	-0.017	-0.017	0.000	0.000	0.000	0.000
456	A	2291	HOH	0	0.008	-0.006	22.359	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	2292	HOH	0	-0.011	-0.023	19.832	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	2293	HOH	0	-0.010	-0.016	22.623	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	2294	HOH	0	-0.018	-0.024	18.682	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	2295	HOH	0	-0.004	-0.020	20.332	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	2296	HOH	0	-0.029	-0.017	15.908	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	2297	HOH	0	-0.022	-0.035	23.446	0.008	0.008	0.000	0.000	0.000	0.000
463	A	2298	HOH	0	0.010	0.010	21.777	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	2299	HOH	0	0.002	-0.003	14.292	0.025	0.025	0.000	0.000	0.000	0.000
465	A	2300	HOH	0	-0.028	-0.031	17.938	0.001	0.001	0.000	0.000	0.000	0.000
466	A	2301	HOH	0	-0.003	0.001	23.950	0.008	0.008	0.000	0.000	0.000	0.000
467	A	2302	HOH	0	-0.009	-0.013	22.531	0.005	0.005	0.000	0.000	0.000	0.000
468	A	2303	HOH	0	-0.032	-0.040	21.197	-0.008	-0.008	0.000	0.000	0.000	0.000
469	A	2304	HOH	0	0.004	-0.011	23.216	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	2305	HOH	0	0.025	0.010	26.547	-0.008	-0.008	0.000	0.000	0.000	0.000
471	A	2306	HOH	0	0.007	-0.001	30.092	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	2307	HOH	0	-0.001	0.004	28.374	-0.007	-0.007	0.000	0.000	0.000	0.000
473	A	2310	HOH	0	-0.005	-0.004	27.629	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2311	HOH	0	-0.044	-0.033	32.018	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	2312	HOH	0	-0.008	-0.004	35.327	0.002	0.002	0.000	0.000	0.000	0.000
476	A	2313	HOH	0	-0.011	-0.019	33.463	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	2314	HOH	0	0.010	0.013	32.637	0.002	0.002	0.000	0.000	0.000	0.000
478	A	2315	HOH	0	0.022	0.017	37.459	0.002	0.002	0.000	0.000	0.000	0.000
479	A	2317	HOH	0	-0.015	-0.011	30.962	0.002	0.002	0.000	0.000	0.000	0.000
480	A	2318	HOH	0	0.051	0.034	32.723	0.003	0.003	0.000	0.000	0.000	0.000
481	A	2319	HOH	0	0.004	-0.009	30.653	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	2320	HOH	0	0.047	0.025	29.343	0.003	0.003	0.000	0.000	0.000	0.000
483	A	2321	HOH	0	-0.031	-0.019	27.920	0.004	0.004	0.000	0.000	0.000	0.000
484	A	2324	HOH	0	0.009	-0.004	28.878	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	2325	HOH	0	-0.008	-0.002	26.922	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	2326	HOH	0	0.005	0.001	29.072	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	2327	HOH	0	0.010	0.003	25.683	0.001	0.001	0.000	0.000	0.000	0.000
488	A	2328	HOH	0	-0.007	-0.027	22.579	0.004	0.004	0.000	0.000	0.000	0.000
489	A	2329	HOH	0	0.022	0.013	27.593	0.004	0.004	0.000	0.000	0.000	0.000
490	A	2330	HOH	0	-0.018	-0.009	27.262	0.006	0.006	0.000	0.000	0.000	0.000
491	A	2331	HOH	0	-0.015	-0.022	27.021	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	2332	HOH	0	-0.006	-0.006	26.824	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	2333	HOH	0	-0.034	-0.024	27.172	0.001	0.001	0.000	0.000	0.000	0.000
494	A	2334	HOH	0	-0.021	-0.014	30.874	0.003	0.003	0.000	0.000	0.000	0.000
495	A	2335	HOH	0	0.021	0.019	31.245	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	2336	HOH	0	0.025	0.018	30.742	0.004	0.004	0.000	0.000	0.000	0.000
497	A	2337	HOH	0	-0.010	-0.009	27.931	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	2338	HOH	0	-0.016	-0.014	29.072	0.003	0.003	0.000	0.000	0.000	0.000
499	A	2339	HOH	0	-0.015	-0.008	29.065	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	2340	HOH	0	-0.013	-0.021	28.520	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	2341	HOH	0	-0.001	-0.019	22.835	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	2342	HOH	0	-0.004	-0.003	27.852	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	2343	HOH	0	0.004	0.004	27.198	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	2344	HOH	0	-0.014	-0.018	27.446	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	2345	HOH	0	0.016	0.010	30.138	0.004	0.004	0.000	0.000	0.000	0.000
506	A	2346	HOH	0	0.000	-0.005	31.174	0.004	0.004	0.000	0.000	0.000	0.000
507	A	2347	HOH	0	0.001	-0.006	29.862	0.003	0.003	0.000	0.000	0.000	0.000
508	A	2350	HOH	0	-0.024	-0.031	20.710	-0.005	-0.005	0.000	0.000	0.000	0.000
509	A	2351	HOH	0	0.002	0.006	16.229	-0.008	-0.008	0.000	0.000	0.000	0.000
510	A	2352	HOH	0	-0.038	-0.030	10.953	0.003	0.003	0.000	0.000	0.000	0.000
511	A	2353	HOH	0	-0.024	-0.012	12.929	0.035	0.035	0.000	0.000	0.000	0.000
512	A	2354	HOH	0	-0.014	-0.013	13.360	-0.013	-0.013	0.000	0.000	0.000	0.000
513	A	2355	HOH	0	-0.006	-0.007	10.795	0.076	0.076	0.000	0.000	0.000	0.000
514	A	2356	HOH	0	0.006	-0.003	10.385	0.118	0.118	0.000	0.000	0.000	0.000
515	A	2357	HOH	0	-0.054	-0.036	15.932	-0.022	-0.022	0.000	0.000	0.000	0.000
516	A	2358	HOH	0	0.011	0.008	13.621	0.088	0.088	0.000	0.000	0.000	0.000
517	A	2359	HOH	0	0.002	-0.006	13.830	-0.011	-0.011	0.000	0.000	0.000	0.000
518	A	2360	HOH	0	0.000	-0.011	15.324	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	2361	HOH	0	-0.032	-0.033	15.116	0.038	0.038	0.000	0.000	0.000	0.000
520	A	2362	HOH	0	-0.005	-0.001	17.695	0.009	0.009	0.000	0.000	0.000	0.000
521	A	2363	HOH	0	0.016	0.006	17.858	0.027	0.027	0.000	0.000	0.000	0.000
522	A	2364	HOH	0	0.011	-0.005	24.588	-0.013	-0.013	0.000	0.000	0.000	0.000
523	A	2365	HOH	0	-0.029	-0.029	17.095	0.051	0.051	0.000	0.000	0.000	0.000
524	A	2366	HOH	0	0.011	0.007	21.440	-0.006	-0.006	0.000	0.000	0.000	0.000
525	A	2367	HOH	0	0.026	0.022	18.997	-0.021	-0.021	0.000	0.000	0.000	0.000
526	A	2368	HOH	0	0.031	0.008	21.984	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	2369	HOH	0	-0.003	0.003	20.683	-0.013	-0.013	0.000	0.000	0.000	0.000
528	A	2370	HOH	0	0.005	0.002	25.888	0.009	0.009	0.000	0.000	0.000	0.000
529	A	2371	HOH	0	0.005	-0.026	29.324	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	2372	HOH	0	-0.005	0.004	29.036	-0.008	-0.008	0.000	0.000	0.000	0.000
531	A	2373	HOH	0	-0.021	-0.019	24.523	0.003	0.003	0.000	0.000	0.000	0.000
532	A	2374	HOH	0	-0.019	-0.013	24.591	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	2375	HOH	0	0.036	0.011	26.681	-0.006	-0.006	0.000	0.000	0.000	0.000
534	A	2376	HOH	0	0.011	0.009	33.770	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	2377	HOH	0	-0.022	-0.025	28.013	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	2378	HOH	0	-0.037	-0.022	32.650	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	2379	HOH	0	-0.025	-0.042	26.069	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	2380	HOH	0	0.008	-0.011	31.521	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	2381	HOH	0	-0.021	-0.025	33.796	-0.006	-0.006	0.000	0.000	0.000	0.000
540	A	2382	HOH	0	0.002	0.003	31.412	-0.008	-0.008	0.000	0.000	0.000	0.000
541	A	2383	HOH	0	0.001	-0.004	30.522	-0.008	-0.008	0.000	0.000	0.000	0.000
542	A	2384	HOH	0	0.043	0.023	40.304	0.000	0.000	0.000	0.000	0.000	0.000
543	A	2385	HOH	0	-0.007	-0.006	35.930	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	2386	HOH	0	-0.024	-0.024	40.247	0.002	0.002	0.000	0.000	0.000	0.000
545	A	2387	HOH	0	-0.018	-0.016	32.629	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	2388	HOH	0	0.032	0.002	35.016	0.002	0.002	0.000	0.000	0.000	0.000
547	A	2389	HOH	0	-0.003	-0.003	36.987	0.003	0.003	0.000	0.000	0.000	0.000
548	A	2390	HOH	0	-0.008	-0.013	36.956	0.000	0.000	0.000	0.000	0.000	0.000
549	A	2391	HOH	0	-0.025	-0.014	36.300	0.000	0.000	0.000	0.000	0.000	0.000
550	A	2392	HOH	0	-0.006	-0.008	36.587	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	2393	HOH	0	-0.025	-0.023	38.416	0.001	0.001	0.000	0.000	0.000	0.000
552	A	2394	HOH	0	0.007	0.011	35.495	0.003	0.003	0.000	0.000	0.000	0.000
553	A	2395	HOH	0	-0.025	-0.020	39.171	0.001	0.001	0.000	0.000	0.000	0.000
554	A	2396	HOH	0	-0.032	-0.028	39.040	0.001	0.001	0.000	0.000	0.000	0.000
555	A	2397	HOH	0	0.010	0.012	36.455	0.001	0.001	0.000	0.000	0.000	0.000
556	A	2398	HOH	0	0.007	-0.005	35.626	0.004	0.004	0.000	0.000	0.000	0.000
557	A	2399	HOH	0	0.005	0.001	34.543	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	2400	HOH	0	0.003	-0.004	33.144	0.004	0.004	0.000	0.000	0.000	0.000
559	A	2401	HOH	0	0.000	-0.016	33.215	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	2402	HOH	0	-0.010	-0.001	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
561	A	2403	HOH	0	0.018	0.003	33.532	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	2404	HOH	0	-0.029	-0.024	35.012	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	2405	HOH	0	0.013	0.005	31.851	0.001	0.001	0.000	0.000	0.000	0.000
564	A	2406	HOH	0	-0.008	-0.015	35.194	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	2407	HOH	0	-0.020	-0.009	34.551	0.000	0.000	0.000	0.000	0.000	0.000
566	A	2408	HOH	0	0.003	-0.011	36.034	0.003	0.003	0.000	0.000	0.000	0.000
567	A	2409	HOH	0	-0.022	-0.027	28.776	0.004	0.004	0.000	0.000	0.000	0.000
568	A	2410	HOH	0	-0.006	-0.015	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	2411	HOH	0	-0.016	-0.008	31.996	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	2412	HOH	0	-0.033	-0.016	33.339	-0.007	-0.007	0.000	0.000	0.000	0.000
571	A	2413	HOH	0	-0.012	-0.018	31.329	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	2414	HOH	0	-0.017	-0.018	28.588	0.005	0.005	0.000	0.000	0.000	0.000
573	A	2415	HOH	0	-0.002	-0.013	27.873	0.003	0.003	0.000	0.000	0.000	0.000
574	A	2416	HOH	0	-0.001	-0.004	27.989	0.002	0.002	0.000	0.000	0.000	0.000
575	A	2417	HOH	0	-0.058	-0.040	24.734	-0.004	-0.004	0.000	0.000	0.000	0.000
576	A	2418	HOH	0	0.027	0.015	21.073	0.010	0.010	0.000	0.000	0.000	0.000
577	A	2419	HOH	0	-0.047	-0.044	21.055	-0.025	-0.025	0.000	0.000	0.000	0.000
578	A	2420	HOH	0	0.001	0.000	21.055	-0.014	-0.014	0.000	0.000	0.000	0.000
579	A	2421	HOH	0	-0.018	-0.017	16.818	-0.040	-0.040	0.000	0.000	0.000	0.000
580	A	2422	HOH	0	0.020	0.007	18.949	-0.016	-0.016	0.000	0.000	0.000	0.000
581	A	2423	HOH	0	-0.052	-0.048	5.079	0.432	0.432	0.000	0.000	0.000	0.000
582	A	2424	HOH	0	-0.047	-0.043	7.657	-0.257	-0.257	0.000	0.000	0.000	0.000
583	A	2425	HOH	0	0.015	-0.008	13.524	0.075	0.075	0.000	0.000	0.000	0.000
584	A	2426	HOH	0	-0.023	-0.023	10.161	-0.011	-0.011	0.000	0.000	0.000	0.000
585	A	2427	HOH	0	0.001	-0.005	12.265	-0.054	-0.054	0.000	0.000	0.000	0.000
586	A	2428	HOH	0	-0.008	0.000	9.598	-0.166	-0.166	0.000	0.000	0.000	0.000
587	A	2429	HOH	0	0.010	0.000	5.322	0.375	0.375	0.000	0.000	0.000	0.000
588	A	2430	HOH	0	-0.032	-0.035	9.850	0.006	0.006	0.000	0.000	0.000	0.000
589	A	2431	HOH	0	0.013	0.000	7.160	-0.176	-0.176	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)